update input

Author: Chentao168

docs/advanced/input_files/input-main.md

@@ -195,6 +195,7 @@
     - [bessel\_descriptor\_smooth](#bessel_descriptor_smooth)
     - [bessel\_descriptor\_sigma](#bessel_descriptor_sigma)
     - [deepks\_bandgap](#deepks_bandgap)
+    - [deepks\_bandgap\_range](#deepks_bandgap_range)
     - [deepks\_v\_delta](#deepks_v_delta)
     - [deepks\_out\_unittest](#deepks_out_unittest)
   - [OFDFT: orbital free density functional theory](#ofdft-orbital-free-density-functional-theory)
@@ -2144,10 +2145,24 @@ Warning: this function is not robust enough for the current version. Please try
 
 ### deepks_bandgap
 
-- **Type**: Boolean
+- **Type**: Int
 - **Availability**: numerical atomic orbital basis and `deepks_scf` is true
 - **Description**: include bandgap label for DeePKS training
-- **Default**: False
+  - 0: Don't include bandgap label
+  - 1: Include HOMO and LOMO for bandgap label
+  - 2: Include multiple bandgap label (see [deepks\_bandgap\_range](#deepks_bandgap_range) for more details)
+  - 3: Include target bandgap label (see [deepks\_bandgap\_range](#deepks_bandgap_range) for more details)
+  - 4: For systems containing H atoms only, HOMO is defined as the max occupation expect H atoms and the bandgap label is the energy between (HOMO, HOMO + 1)
+- **Default**: 0
+
+### deepks_bandgap_range
+
+- **Type**: Int*2
+- **Availability**: numerical atomic orbital basis, `deepks_scf` is true, and `deepks_bandgap` is 2 or 3
+- **Description**: 
+  - `deepks_bandgap` is 2: Bandgap labels are energies between (LUMO + deepks_bandgap_range[0], HOMO), (LUMO + deepks_bandgap_range[0] + 1, HOMO), ..., (LUMO + deepks_bandgap_range[1], HOMO) except (HOMO, HOMO)
+  - `deepks_bandgap` is 3: Bandgap label is the energy between (LUMO + deepks_bandgap_range[0], LUMO + deepks_bandgap_range[1])
+- **Default**: 0 0
 
 ### deepks_v_delta
 

source/module_parameter/input_parameter.h

@@ -266,7 +266,7 @@ struct Input_para
     bool deepks_scf = false;           ///< (need libnpy and libtorch) if set to true, a trained model
                                        ///< would be needed to calculate V_delta and F_delta
     int deepks_bandgap = 0;       ///< for bandgap label. QO added 2021-12-15
-    std::vector<int> deepks_band_range = {}; ///< the range of bands to calculate bandgap
+    std::vector<int> deepks_band_range = {0, 0}; ///< the range of bands to calculate bandgap
     int deepks_v_delta = 0;            ///< for v_delta label. xuan added
     bool deepks_equiv = false;         ///< whether to use equivariant version of DeePKS
     bool deepks_out_unittest = false;  ///< if set to true, prints intermediate quantities that shall